2-[6-(cyclohexylamino)-2-[(4-cyclohexylphenyl)methylamino]purin-9-yl]acetic acid

C26H34N6O2 — CID 53317807

IUPAC2-[6-(cyclohexylamino)-2-[(4-cyclohexylphenyl)methylamino]purin-9-yl]acetic acid
SMILESO=C(O)Cn1cnc2c(NC3CCCCC3)nc(NCc3ccc(C4CCCCC4)cc3)nc21
InChIInChI=1S/C26H34N6O2/c33-22(34)16-32-17-28-23-24(29-21-9-5-2-6-10-21)30-26(31-25(23)32)27-15-18-11-13-20(14-12-18)19-7-3-1-4-8-19/h11-14,17,19,21H,1-10,15-16H2,(H,33,34)(H2,27,29,30,31)
InChIKeyLQJAEXMMAYNAEA-UHFFFAOYSA-N
MW462.60 g/mol
LogP5.32
Rot. Bonds8

About 2-[6-(cyclohexylamino)-2-[(4-cyclohexylphenyl)methylamino]purin-9-yl]acetic acid

2-[6-(cyclohexylamino)-2-[(4-cyclohexylphenyl)methylamino]purin-9-yl]acetic acid (PubChem CID 53317807) has the molecular formula C26H34N6O2 and a molecular weight of 462.60 g/mol. Its IUPAC name is 2-[6-(cyclohexylamino)-2-[(4-cyclohexylphenyl)methylamino]purin-9-yl]acetic acid.

Molecular Properties

Compound Name2-[6-(cyclohexylamino)-2-[(4-cyclohexylphenyl)methylamino]purin-9-yl]acetic acid
PubChem CID53317807
Molecular FormulaC26H34N6O2
Molecular Weight462.60 g/mol
Exact Mass462.27
IUPAC Name2-[6-(cyclohexylamino)-2-[(4-cyclohexylphenyl)methylamino]purin-9-yl]acetic acid
SMILESO=C(O)Cn1cnc2c(NC3CCCCC3)nc(NCc3ccc(C4CCCCC4)cc3)nc21
InChIInChI=1S/C26H34N6O2/c33-22(34)16-32-17-28-23-24(29-21-9-5-2-6-10-21)30-26(31-25(23)32)27-15-18-11-13-20(14-12-18)19-7-3-1-4-8-19/h11-14,17,19,21H,1-10,15-16H2,(H,33,34)(H2,27,29,30,31)
InChIKeyLQJAEXMMAYNAEA-UHFFFAOYSA-N
XLogP5.32
TPSA104.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.60
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(cyclohexylamino)-2-[(4-cyclohexylphenyl)methylamino]purin-9-yl]acetic acid?
The IUPAC name of 2-[6-(cyclohexylamino)-2-[(4-cyclohexylphenyl)methylamino]purin-9-yl]acetic acid (CID 53317807) is 2-[6-(cyclohexylamino)-2-[(4-cyclohexylphenyl)methylamino]purin-9-yl]acetic acid.
What is the SMILES notation for 2-[6-(cyclohexylamino)-2-[(4-cyclohexylphenyl)methylamino]purin-9-yl]acetic acid?
The canonical SMILES for 2-[6-(cyclohexylamino)-2-[(4-cyclohexylphenyl)methylamino]purin-9-yl]acetic acid is O=C(O)Cn1cnc2c(NC3CCCCC3)nc(NCc3ccc(C4CCCCC4)cc3)nc21.
What is the InChIKey of 2-[6-(cyclohexylamino)-2-[(4-cyclohexylphenyl)methylamino]purin-9-yl]acetic acid?
The InChIKey is LQJAEXMMAYNAEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O2/c33-22(34)16-32-17-28-23-24(29-21-9-5-2-6-10-21)30-26(31-25(23)32)27-15-18-11-13-20(14-12-18)19-7-3-1-4-8-19/h11-14,17,19,21H,1-10,15-16H2,(H,33,34)(H2,27,29,30,31).
What are the key properties of 2-[6-(cyclohexylamino)-2-[(4-cyclohexylphenyl)methylamino]purin-9-yl]acetic acid?
2-[6-(cyclohexylamino)-2-[(4-cyclohexylphenyl)methylamino]purin-9-yl]acetic acid has a molecular weight of 462.60 g/mol, XLogP of 5.32, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(cyclohexylamino)-2-[(4-cyclohexylphenyl)methylamino]purin-9-yl]acetic acid is sourced from PubChem (CID 53317807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).